(1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate

C194H257F2N77O38 — CID 167546565

IUPAC(1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-].CC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@@H](C)N(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-].CC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@@H](C2CC2)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1N=[N+]=[N-].CC1[C@@H](O)[C@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC1[C@@H](O)[C@H](O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](C)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](C)C[C@@H]2N)O1.C[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C33H40N10O6.C31H38N10O6.C30H36N10O6.C29H36N10O5.C28H34N10O5.C15H31N3O4.2C14H21FN12O3/c1-20-26(38-41-35)17-27(39-42-36)31(30(20)47-21(2)44)49-32-25(37-40-34)15-16-28(48-32)29(24-13-14-24)43(18-22-9-5-3-6-10-22)33(45)46-19-23-11-7-4-8-12-23;1-19-25(36-39-33)16-26(37-40-34)29(28(19)45-21(3)42)47-30-24(35-38-32)14-15-27(46-30)20(2)41(17-22-10-6-4-7-11-22)31(43)44-18-23-12-8-5-9-13-23;1-19-25(35-38-32)15-26(36-39-33)28(27(19)44-20(2)41)46-29-24(34-37-31)14-13-23(45-29)17-40(16-21-9-5-3-6-10-21)30(42)43-18-22-11-7-4-8-12-22;1-18-23(34-37-31)15-24(35-38-32)27(26(18)40)44-28-22(33-36-30)13-14-25(43-28)19(2)39(16-20-9-5-3-6-10-20)29(41)42-17-21-11-7-4-8-12-21;1-18-23(33-36-30)14-24(34-37-31)26(25(18)39)43-27-22(32-35-29)13-12-21(42-27)16-38(15-19-8-4-2-5-9-19)28(40)41-17-20-10-6-3-7-11-20;1-3-8(16)11-5-4-9(17)15(21-11)22-14-10(18)6-7(2)12(19)13(14)20;2*1-5-7(21-25-17)3-8(22-26-18)13(12(5)28)30-14-11(23-27-19)10(15)6(2)9(29-14)4-20-24-16/h3-12,20,24-32H,13-19H2,1-2H3;4-13,19-20,24-30H,14-18H2,1-3H3;3-12,19,23-29H,13-18H2,1-2H3;3-12,18-19,22-28,40H,13-17H2,1-2H3;2-11,18,21-27,39H,12-17H2,1H3;7-15,19-20H,3-6,16-18H2,1-2H3;2*5-14,28H,3-4H2,1-2H3/t20-,25?,26+,27-,28-,29+,30+,31+,32+;19-,20+,24+,25+,26-,27-,28+,29+,30+;19-,23-,24+,25+,26-,27+,28+,29+;18?,19-,22-,23-,24+,25+,26-,27-,28-;18?,21-,22+,23+,24-,25+,26+,27+;7-,8+,9-,10+,11+,12+,13-,14-,15-;5?,6-,7-,8+,9-,10+,11-,12-,13-,14-;5-,6+,7+,8-,9+,10-,11+,12+,13+,14+/m00010110/s1
InChIKeyBWEKJLKLBQYRMZ-NSWCUFIVSA-N
MW4313.69 g/mol
LogP40.70
Rot. Bonds77

About (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate

(1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate (PubChem CID 167546565) has the molecular formula C194H257F2N77O38 and a molecular weight of 4313.69 g/mol. Its IUPAC name is (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate.

Molecular Properties

Compound Name(1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate
PubChem CID167546565
Molecular FormulaC194H257F2N77O38
Molecular Weight4313.69 g/mol
Exact Mass4311.05
IUPAC Name(1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-].CC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@@H](C)N(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-].CC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@@H](C2CC2)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1N=[N+]=[N-].CC1[C@@H](O)[C@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC1[C@@H](O)[C@H](O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](C)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](C)C[C@@H]2N)O1.C[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-]
InChIInChI=1S/C33H40N10O6.C31H38N10O6.C30H36N10O6.C29H36N10O5.C28H34N10O5.C15H31N3O4.2C14H21FN12O3/c1-20-26(38-41-35)17-27(39-42-36)31(30(20)47-21(2)44)49-32-25(37-40-34)15-16-28(48-32)29(24-13-14-24)43(18-22-9-5-3-6-10-22)33(45)46-19-23-11-7-4-8-12-23;1-19-25(36-39-33)16-26(37-40-34)29(28(19)45-21(3)42)47-30-24(35-38-32)14-15-27(46-30)20(2)41(17-22-10-6-4-7-11-22)31(43)44-18-23-12-8-5-9-13-23;1-19-25(35-38-32)15-26(36-39-33)28(27(19)44-20(2)41)46-29-24(34-37-31)14-13-23(45-29)17-40(16-21-9-5-3-6-10-21)30(42)43-18-22-11-7-4-8-12-22;1-18-23(34-37-31)15-24(35-38-32)27(26(18)40)44-28-22(33-36-30)13-14-25(43-28)19(2)39(16-20-9-5-3-6-10-20)29(41)42-17-21-11-7-4-8-12-21;1-18-23(33-36-30)14-24(34-37-31)26(25(18)39)43-27-22(32-35-29)13-12-21(42-27)16-38(15-19-8-4-2-5-9-19)28(40)41-17-20-10-6-3-7-11-20;1-3-8(16)11-5-4-9(17)15(21-11)22-14-10(18)6-7(2)12(19)13(14)20;2*1-5-7(21-25-17)3-8(22-26-18)13(12(5)28)30-14-11(23-27-19)10(15)6(2)9(29-14)4-20-24-16/h3-12,20,24-32H,13-19H2,1-2H3;4-13,19-20,24-30H,14-18H2,1-3H3;3-12,19,23-29H,13-18H2,1-2H3;3-12,18-19,22-28,40H,13-17H2,1-2H3;2-11,18,21-27,39H,12-17H2,1H3;7-15,19-20H,3-6,16-18H2,1-2H3;2*5-14,28H,3-4H2,1-2H3/t20-,25?,26+,27-,28-,29+,30+,31+,32+;19-,20+,24+,25+,26-,27-,28+,29+,30+;19-,23-,24+,25+,26-,27+,28+,29+;18?,19-,22-,23-,24+,25+,26-,27-,28-;18?,21-,22+,23+,24-,25+,26+,27+;7-,8+,9-,10+,11+,12+,13-,14-,15-;5?,6-,7-,8+,9-,10+,11-,12-,13-,14-;5-,6+,7+,8-,9+,10-,11+,12+,13+,14+/m00010110/s1
InChIKeyBWEKJLKLBQYRMZ-NSWCUFIVSA-N
XLogP40.70
TPSA1695.20 Ų
H-Bond Donors9
H-Bond Acceptors64
Rotatable Bonds77
Heavy Atoms311
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004313.69
LogP ≤ 540.70
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1064

Analyze (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate with MolForge

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What is the IUPAC name of (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate?
The IUPAC name of (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate (CID 167546565) is (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate.
What is the SMILES notation for (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate?
The canonical SMILES for (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate is CC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H](CN(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-].CC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@@H](C)N(Cc2ccccc2)C(=O)OCc2ccccc2)CC[C@H]1N=[N+]=[N-].CC(=O)O[C@@H]1[C@@H](C)[C@H](N=[N+]=[N-])C[C@H](N=[N+]=[N-])[C@H]1O[C@H]1O[C@H]([C@@H](C2CC2)N(Cc2ccccc2)C(=O)OCc2ccccc2)CCC1N=[N+]=[N-].CC1[C@@H](O)[C@H](O[C@H]2O[C@H](CN(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC1[C@@H](O)[C@H](O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC1[C@@H](O)[C@H](O[C@H]2O[C@H]([C@@H](C)N(Cc3ccccc3)C(=O)OCc3ccccc3)CC[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].CC[C@H](N)[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](C)C[C@@H]2N)O1.C[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](C)[C@H](F)[C@H]2N=[N+]=[N-])[C@@H](N=[N+]=[N-])C[C@H]1N=[N+]=[N-].
What is the InChIKey of (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate?
The InChIKey is BWEKJLKLBQYRMZ-NSWCUFIVSA-N. The full InChI is InChI=1S/C33H40N10O6.C31H38N10O6.C30H36N10O6.C29H36N10O5.C28H34N10O5.C15H31N3O4.2C14H21FN12O3/c1-20-26(38-41-35)17-27(39-42-36)31(30(20)47-21(2)44)49-32-25(37-40-34)15-16-28(48-32)29(24-13-14-24)43(18-22-9-5-3-6-10-22)33(45)46-19-23-11-7-4-8-12-23;1-19-25(36-39-33)16-26(37-40-34)29(28(19)45-21(3)42)47-30-24(35-38-32)14-15-27(46-30)20(2)41(17-22-10-6-4-7-11-22)31(43)44-18-23-12-8-5-9-13-23;1-19-25(35-38-32)15-26(36-39-33)28(27(19)44-20(2)41)46-29-24(34-37-31)14-13-23(45-29)17-40(16-21-9-5-3-6-10-21)30(42)43-18-22-11-7-4-8-12-22;1-18-23(34-37-31)15-24(35-38-32)27(26(18)40)44-28-22(33-36-30)13-14-25(43-28)19(2)39(16-20-9-5-3-6-10-20)29(41)42-17-21-11-7-4-8-12-21;1-18-23(33-36-30)14-24(34-37-31)26(25(18)39)43-27-22(32-35-29)13-12-21(42-27)16-38(15-19-8-4-2-5-9-19)28(40)41-17-20-10-6-3-7-11-20;1-3-8(16)11-5-4-9(17)15(21-11)22-14-10(18)6-7(2)12(19)13(14)20;2*1-5-7(21-25-17)3-8(22-26-18)13(12(5)28)30-14-11(23-27-19)10(15)6(2)9(29-14)4-20-24-16/h3-12,20,24-32H,13-19H2,1-2H3;4-13,19-20,24-30H,14-18H2,1-3H3;3-12,19,23-29H,13-18H2,1-2H3;3-12,18-19,22-28,40H,13-17H2,1-2H3;2-11,18,21-27,39H,12-17H2,1H3;7-15,19-20H,3-6,16-18H2,1-2H3;2*5-14,28H,3-4H2,1-2H3/t20-,25?,26+,27-,28-,29+,30+,31+,32+;19-,20+,24+,25+,26-,27-,28+,29+,30+;19-,23-,24+,25+,26-,27+,28+,29+;18?,19-,22-,23-,24+,25+,26-,27-,28-;18?,21-,22+,23+,24-,25+,26+,27+;7-,8+,9-,10+,11+,12+,13-,14-,15-;5?,6-,7-,8+,9-,10+,11-,12-,13-,14-;5-,6+,7+,8-,9+,10-,11+,12+,13+,14+/m00010110/s1.
What are the key properties of (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate?
(1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate has a molecular weight of 4313.69 g/mol, XLogP of 40.70, 77 rotatable bonds, 9 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,6R)-4-amino-3-[(2R,3R,6S)-3-amino-6-[(1S)-1-aminopropyl]oxan-2-yl]oxy-6-methylcyclohexane-1,2-diol;benzyl N-[(1R)-1-[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]ethyl]-N-benzylcarbamate;benzyl N-[[(2S,5R,6R)-5-azido-6-[(1R,2R,3S,4R,6S)-4,6-diazido-2-hydroxy-3-methylcyclohexyl]oxyoxan-2-yl]methyl]-N-benzylcarbamate;bis((1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3S,4S,5R,6S)-3-azido-6-(azidomethyl)-4-fluoro-5-methyloxan-2-yl]oxy-6-methylcyclohexan-1-ol);[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,6S)-3-azido-6-[(R)-[benzyl(phenylmethoxycarbonyl)amino]-cyclopropylmethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[(1R)-1-[benzyl(phenylmethoxycarbonyl)amino]ethyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate;[(1R,2R,3S,5R,6S)-3,5-diazido-2-[(2R,3R,6S)-3-azido-6-[[benzyl(phenylmethoxycarbonyl)amino]methyl]oxan-2-yl]oxy-6-methylcyclohexyl] acetate is sourced from PubChem (CID 167546565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).